ergo
scf_utils.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
40 #ifndef SCF_UTILS_HEADER
41 #define SCF_UTILS_HEADER
42 
43 #include "molecule.h"
44 #include "basisinfo.h"
45 #include "integrals_2el.h"
46 #include "matrix_typedefs.h"
47 #include "grid_stream.h"
48 #include "SCF_statistics.h"
49 
50 
51 void output_sparsity(int n, const normalMatrix & M, const char* matrixName);
52 void output_sparsity_symm(int n, const symmMatrix & M, const char* matrixName);
53 void output_sparsity_triang(int n, const triangMatrix & M, const char* matrixName);
54 
55 int
56 compute_h_core_matrix_sparse(const IntegralInfo& integralInfo,
57  const Molecule& molecule,
58  const Molecule& extraCharges,
59  ergo_real electric_field_x,
60  ergo_real electric_field_y,
61  ergo_real electric_field_z,
62  const BasisInfoStruct& basisInfo,
63  symmMatrix & H_core_Matrix_sparse,
64  ergo_real threshold_integrals_1el,
65  int noOfThreadsForV,
66  ergo_real boxSizeForVT,
67  ergo_real & result_nuclearRepulsionEnergy,
68  mat::SizesAndBlocks const & matrix_size_block_info,
69  std::vector<int> const & permutationHML,
70  int const create_dipole_mtx = 0,
71  std::vector<int> const * const inversePermutationHML = 0,
72  std::string const * const calculation_identifier = 0,
73  std::string const * const method_and_basis_set = 0);
74 
75 int
77  const Molecule& molecule,
78  const BasisInfoStruct& basisInfo,
79  symmMatrix & H_core_Matrix_sparse,
80  ergo_real threshold_integrals_1el,
81  int noOfThreadsForV,
82  mat::SizesAndBlocks const & matrix_size_block_info,
83  std::vector<int> const & permutationHML,
84  ergo_real & result_nuclearRepulsionEnergy);
85 
86 int
88  const Molecule& molecule,
89  const BasisInfoStruct& basisInfo,
90  const symmMatrix & D,
91  ergo_real threshold_integrals_1el,
92  mat::SizesAndBlocks const & matrix_size_block_info,
93  std::vector<int> const & permutationHML,
94  ergo_real* result_gradient_list);
95 
97  const BasisInfoStruct & basisInfo,
98  const char *name,
99  std::vector<int> const & inversePermutationHML);
100 
101 int
103  symmMatrix & A,
104  ergo_real disturbance,
105  int specificElementCount,
106  const int* elementIndexVector,
107  std::vector<int> const & permutationHML);
108 
109 int
111  int noOfElectrons,
112  symmMatrix & densityMatrix);
113 
114 int
116  const symmMatrix & M,
117  const char* fileName,
118  std::vector<int> const & permutationHML);
119 
120 int
122  symmMatrix & M,
123  const char* fileName,
124  std::vector<int> const & permutationHML);
125 
126 int
127 write_full_matrix(int n,
128  const symmMatrix & M,
129  const char* fileName,
130  std::vector<int> const & inversePermutationHML);
131 
132 int
134 
135 int
136 write_2el_integral_m_file(const BasisInfoStruct & basisInfo, const IntegralInfo & integralInfo);
137 
138 int
140  const Molecule& molecule,
141  const IntegralInfo& integralInfo,
142  symmMatrix & twoelMatrix_sparse,
143  symmMatrix & densityMatrix_sparse,
144  const JK::Params& J_K_params,
145  const JK::ExchWeights & CAM_params,
146  const Dft::GridParams& gridParams,
147  int do_xc,
148  ergo_real* energy_2el,
149  int noOfElectrons,
150  mat::SizesAndBlocks const & matrix_size_block_info,
151  std::vector<int> const & permutationHML,
152  std::vector<int> const & inversePermutationHML,
153  int get_J_K_Fxc_matrices,
154  symmMatrix & J_matrix,
155  symmMatrix & K_matrix,
156  symmMatrix & Fxc_matrix,
157  SCF_statistics & stats);
158 
159 int
161  const Molecule& molecule,
162  const IntegralInfo& integralInfo,
163  const JK::ExchWeights & CAM_params,
164  symmMatrix & twoelMatrix_sparse_alpha,
165  symmMatrix & twoelMatrix_sparse_beta,
166  symmMatrix & densityMatrix_sparse_alpha,
167  symmMatrix & densityMatrix_sparse_beta,
168  const JK::Params& J_K_params,
169  const Dft::GridParams& gridParams,
170  int do_xc,
171  ergo_real* energy_2el,
172  int noOfElectrons,
173  mat::SizesAndBlocks const & matrix_size_block_info,
174  std::vector<int> const & permutationHML,
175  std::vector<int> const & inversePermutationHML);
176 
177 int
179  const Molecule& molecule,
180  const IntegralInfo& integralInfo,
181  const JK::ExchWeights & CAM_params,
182  symmMatrix & twoelMatrix_Fc,
183  symmMatrix & twoelMatrix_Fo,
184  symmMatrix & densityMatrix_sparse_alpha,
185  symmMatrix & densityMatrix_sparse_beta,
186  const JK::Params& J_K_params,
187  const Dft::GridParams& gridParams,
188  int do_xc,
189  ergo_real* energy_2el,
190  int noOfElectrons,
191  mat::SizesAndBlocks const & matrix_size_block_info,
192  std::vector<int> const & permutationHML,
193  std::vector<int> const & inversePermutationHML);
194 
195 int
197  symmMatrix & F_symm,
198  symmMatrix & D_symm,
199  symmMatrix & S_symm,
200  normalMatrix & result,
201  ergo_real sparse_threshold);
202 
203 int
205  int alpha_beta_diff,
206  int* noOfElectrons_alpha,
207  int* noOfElectrons_beta);
208 
209 void
210 get_hf_weight_and_cam_params(int use_dft,
211  ergo_real* exch_param_alpha,
212  ergo_real* exch_param_beta,
213  ergo_real* exch_param_mu);
214 
215 int
217  int alpha_beta_diff,
218  int* noOfElectrons_alpha,
219  int* noOfElectrons_beta);
220 
221 void
222 do_mulliken_atomic_charges(const symmMatrix & densityMatrix,
223  const symmMatrix & S_symm,
224  const BasisInfoStruct & basisInfo,
225  mat::SizesAndBlocks const & matrix_size_block_info,
226  std::vector<int> const & permutationHML,
227  std::vector<int> const & inversePermutationHML,
228  const Molecule& molecule);
229 
230 void
231 do_mulliken_spin_densities(const symmMatrix & spinDensityMatrix,
232  const symmMatrix & S_symm,
233  const BasisInfoStruct & basisInfo,
234  mat::SizesAndBlocks const & matrix_size_block_info,
235  std::vector<int> const & permutationHML,
236  std::vector<int> const & inversePermutationHML,
237  const Molecule& molecule);
238 
239 void get_exp_value_pos_operator(const BasisInfoStruct & basisInfo,
240  const Molecule& molecule,
241  const symmMatrix & densityMatrix,
242  mat::SizesAndBlocks const & matrix_size_block_info,
243  std::vector<int> const & permutationHML,
244  std::vector<ergo_real> &mean,
245  std::vector<ergo_real> &std);
246 
247 
248 void
249 do_density_images(const BasisInfoStruct & basisInfo,
250  const Molecule& molecule,
251  const ergo_real* densityMatrixFull_tot,
252  const ergo_real* densityMatrixFull_spin,
253  double output_density_images_boxwidth,
254  const std::string &filename_id = "");
255 
256 void
257 do_acc_scan_J(const symmMatrix & D,
258  const IntegralInfo & integralInfo,
259  const BasisInfoStruct & basisInfo,
260  triangMatrix & invCholFactor,
261  bool doInvCholFactorTransformation,
262  const JK::Params & J_K_params,
263  mat::SizesAndBlocks const & matrix_size_block_info,
264  std::vector<int> const & permutationHML,
265  int nSteps,
266  ergo_real startThresh,
267  ergo_real stepFactor);
268 
269 void
271  const IntegralInfo & integralInfo,
272  const BasisInfoStruct & basisInfo,
273  triangMatrix & invCholFactor,
274  bool doInvCholFactorTransformation,
275  const JK::ExchWeights & CAM_params,
276  const JK::Params & J_K_params,
277  mat::SizesAndBlocks const & matrix_size_block_info,
278  std::vector<int> const & permutationHML,
279  std::vector<int> const & inversePermutationHML,
280  int nSteps,
281  ergo_real startThresh,
282  ergo_real stepFactor);
283 
284 void
286  const IntegralInfo & integralInfo,
287  const BasisInfoStruct & basisInfo,
288  const Molecule & molecule,
289  const Dft::GridParams & gridParams,
290  int noOfElectrons,
291  triangMatrix & invCholFactor,
292  bool doInvCholFactorTransformation,
293  mat::SizesAndBlocks const & matrix_size_block_info,
294  std::vector<int> const & permutationHML,
295  std::vector<int> const & inversePermutationHML,
296  int nSteps,
297  ergo_real startThresh,
298  ergo_real stepFactor);
299 
300 void
302  const std::string & calculation_identifier,
303  const std::string & method_and_basis_set,
304  const std::vector<int> & inversePermutationHML,
305  const BasisInfoStruct & basisInfo);
306 
307 #endif
determine_number_of_electrons_unrestricted
int determine_number_of_electrons_unrestricted(int noOfElectrons, int alpha_beta_diff, int *noOfElectrons_alpha, int *noOfElectrons_beta)
Definition: scf_utils.cc:2201
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
do_acc_scan_Vxc
void do_acc_scan_Vxc(symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, const Molecule &molecule, const Dft::GridParams &gridParams, int noOfElectrons, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:320
JK::Params::threshold_K
ergo_real threshold_K
Definition: integrals_2el.h:48
get_density
static int get_density(const BasisInfoStruct &bis, DistributionSpecStruct *rho, int maxCountRho, real targetRhoError, int nbast, const Dft::Matrix &dmat, BasisFuncStruct *basisFuncList)
Definition: grid_hicu.cc:2488
Kworker::invCholFactor
const triangMatrix & invCholFactor
Definition: scf_utils.cc:208
output_sparsity_symm
void output_sparsity_symm(int n, const symmMatrix &M, const char *matrixName)
Definition: scf_utils.cc:376
compute_h_core_matrix_simple_dense
int compute_h_core_matrix_simple_dense(const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, symmMatrix &H_core_Matrix_sparse, ergo_real threshold_integrals_1el, int noOfThreadsForV, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, ergo_real &result_nuclearRepulsionEnergy)
Definition: scf_utils.cc:409
Dft::HiCuGridParams::maxError
ergo_real maxError
Definition: grid_params.h:47
SCF_statistics::stop_timer
void stop_timer(std::string identifier)
Definition: SCF_statistics.cc:62
integral_matrix_wrappers.h
Wrapper routines for different parts of the integral code, including conversion of matrices from/to t...
integrals_1el_potential.h
Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
integrals_1el_kinetic.h
Code for 1-electron integrals, computation of kinetic-energy matrix T.
Kworker::Kworker
Kworker(symmMatrix &D_, const IntegralInfo &integralInfo_, const BasisInfoStruct &basisInfo_, const triangMatrix &invCholFactor_, bool doInvCholFactorTransformation_, const JK::ExchWeights &CAM_params_, const JK::Params &J_K_params_, std::vector< int > const &permutationHML_, std::vector< int > const &inversePermutationHML_)
Definition: scf_utils.cc:182
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
do_2e_integral
ergo_real do_2e_integral(int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo)
Definition: integrals_2el_explicit.cc:75
get_hf_weight_and_cam_params
void get_hf_weight_and_cam_params(int use_dft, ergo_real *exch_param_alpha, ergo_real *exch_param_beta, ergo_real *exch_param_mu)
Definition: scf_utils.cc:2611
dft_common.h
Common DFT routines. Mostly functional mixing.
DistributionSpecStruct
Definition: basisinfo.h:50
output_sparsity
void output_sparsity(int n, const normalMatrix &M, const char *matrixName)
Definition: scf_utils.cc:371
compute_operator_matrix_sparse_symm
int compute_operator_matrix_sparse_symm(const BasisInfoStruct &basisInfo, int pow_x, int pow_y, int pow_z, symmMatrix &A_symm, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:522
memorymanag.h
Memory allocation/deallocation routines.
xc_matrix_sparse.h
The sparse XC matrix evaluator.
UNIT_one_Angstrom
#define UNIT_one_Angstrom
Definition: units.h:43
compute_T_sparse_linear
int compute_T_sparse_linear(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, ergo_real boxSize, symmMatrix &T, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:331
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
Molecule::getNuclearRepulsionEnergyQuadratic
ergo_real getNuclearRepulsionEnergyQuadratic() const
Compute nuclear repulsion energy.
Definition: molecule.cc:87
JK::Params::use_fmm
int use_fmm
Definition: integrals_2el.h:51
ergo_real
double ergo_real
Definition: realtype.h:69
integrate_density_in_box_2
ergo_real integrate_density_in_box_2(int nPrims, DistributionSpecStruct *rho, ergo_real *minVect, ergo_real *maxVect, std::vector< int > monomialIntsAdd)
Definition: densitymanager.cc:140
Jworker::basisInfo
const BasisInfoStruct & basisInfo
Definition: scf_utils.cc:134
compute_K_by_boxes_sparse
int compute_K_by_boxes_sparse(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, symmMatrix &K, symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
Returns the exchange matrix multiplied by 0.5.
Definition: integral_matrix_wrappers.cc:794
Vxc_worker::permutationHML
std::vector< int > const & permutationHML
Definition: scf_utils.cc:296
Kworker::CAM_params
const JK::ExchWeights & CAM_params
Definition: scf_utils.cc:210
output_sparsity
void output_sparsity(int n, const normalMatrix &M, const char *matrixName)
Definition: scf_utils.cc:371
getUXC_seq
real getUXC_seq(const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &densA, const symmMatrix &densB, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, std::vector< int > const &permutationHML)
Definition: xc_matrix_sparse.cc:418
Kworker::J_K_params
JK::Params J_K_params
Definition: scf_utils.cc:211
Kworker::D
symmMatrix & D
Definition: scf_utils.cc:205
Jworker
Definition: scf_utils.cc:111
symmMatrix
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
write_gcube_file_header
static int write_gcube_file_header(FILE *f, const char *firstLine, const Molecule &m, double originX, double originY, double originZ, int NX, double incrX, int NY, double incrY, int NZ, double incrZ)
Definition: scf_utils.cc:2344
compute_J_by_boxes_sparse
int compute_J_by_boxes_sparse(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, symmMatrix &J, const symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:596
Vxc_worker::matrix_size_block_info
mat::SizesAndBlocks const & matrix_size_block_info
Definition: scf_utils.cc:295
Jworker::invCholFactor
const triangMatrix & invCholFactor
Definition: scf_utils.cc:135
JK::Params::use_naive_fockmat_constr
int use_naive_fockmat_constr
Definition: integrals_2el.h:46
BasisInfoStruct
Definition: basisinfo.h:112
SCF_statistics
Definition: SCF_statistics.h:57
Molecule::getNoOfAtoms
int getNoOfAtoms() const
Definition: molecule.h:114
Kworker::ComputeMatrix
void ComputeMatrix(ergo_real param, symmMatrix &result) const
Definition: scf_utils.cc:216
get_mulliken_charges
static void get_mulliken_charges(const symmMatrix &densityMatrix, const symmMatrix &S_symm, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, const Molecule &molecule, std::vector< ergo_real > &resultVector)
Definition: scf_utils.cc:2229
compute_h_core_matrix_simple_dense
int compute_h_core_matrix_simple_dense(const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, symmMatrix &H_core_Matrix_sparse, ergo_real threshold_integrals_1el, int noOfThreadsForV, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, ergo_real &result_nuclearRepulsionEnergy)
Definition: scf_utils.cc:409
do_mulliken_spin_densities
void do_mulliken_spin_densities(const symmMatrix &spinDensityMatrix, const symmMatrix &S_symm, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, const Molecule &molecule)
Definition: scf_utils.cc:2325
JK::ExchWeights::alpha
ergo_real alpha
Definition: integral_info.h:149
compute_h_core_matrix_sparse
int compute_h_core_matrix_sparse(const IntegralInfo &integralInfo, const Molecule &molecule, const Molecule &extraCharges, ergo_real electric_field_x, ergo_real electric_field_y, ergo_real electric_field_z, const BasisInfoStruct &basisInfo, symmMatrix &H_core_Matrix_sparse, ergo_real threshold_integrals_1el, int noOfThreadsForV, ergo_real boxSizeForVT, ergo_real &result_nuclearRepulsionEnergy, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, int const create_dipole_mtx, std::vector< int > const *const inversePermutationHML, std::string const *const calculation_identifier, std::string const *const method_and_basis_set)
Definition: scf_utils.cc:457
Jworker::doInvCholFactorTransformation
bool doInvCholFactorTransformation
Definition: scf_utils.cc:136
output_sparsity_triang
void output_sparsity_triang(int n, const triangMatrix &M, const char *matrixName)
Definition: scf_utils.cc:381
JK::Params
Definition: integrals_2el.h:45
write_2el_integral_m_file
int write_2el_integral_m_file(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo)
Definition: scf_utils.cc:995
get_diag_matrix_from_file
int get_diag_matrix_from_file(int n, symmMatrix &M, const char *fileName, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:840
do_mulliken_atomic_charges
void do_mulliken_atomic_charges(const symmMatrix &densityMatrix, const symmMatrix &S_symm, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, const Molecule &molecule)
Definition: scf_utils.cc:2296
B
#define B
write_matrix_in_matrix_market_format
void write_matrix_in_matrix_market_format(Tmatrix const &A, std::vector< int > const &inversePermutation, std::string filename, std::string identifier, std::string method_and_basis)
Definition: matrix_utilities.h:149
get_no_of_primitives_for_density
int get_no_of_primitives_for_density(ergo_real cutoff, const ergo_real *dmat, const BasisInfoStruct &basisInfo)
Definition: densitymanager.cc:157
Vxc_worker::Vxc_worker
Vxc_worker(symmMatrix &D_, const IntegralInfo &integralInfo_, const BasisInfoStruct &basisInfo_, const Molecule &molecule_, const Dft::GridParams &gridParams_, int noOfElectrons_, const triangMatrix &invCholFactor_, bool doInvCholFactorTransformation_, mat::SizesAndBlocks const &matrix_size_block_info_, std::vector< int > const &permutationHML_, std::vector< int > const &inversePermutationHML_)
Definition: scf_utils.cc:260
compute_h_core_matrix_full
int compute_h_core_matrix_full(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, int nAtoms, const Atom *atomList, ergo_real *result, ergo_real threshold)
Definition: integrals_1el.cc:59
write_2el_integral_m_file
int write_2el_integral_m_file(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo)
Definition: scf_utils.cc:995
Jworker::Jworker
Jworker(const symmMatrix &D_, const IntegralInfo &integralInfo_, const BasisInfoStruct &basisInfo_, const triangMatrix &invCholFactor_, bool doInvCholFactorTransformation_, const JK::Params &J_K_params_, std::vector< int > const &permutationHML_)
Definition: scf_utils.cc:113
Kworker::integralInfo
const IntegralInfo & integralInfo
Definition: scf_utils.cc:206
normalMatrix
MatrixGeneral< real, matri > normalMatrix
Definition: test_LanczosSeveralLargestEig.cc:71
do_scan_and_report
static void do_scan_and_report(Tinvestigator investigator, Tworker worker, const char *scanName, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:77
triangMatrix
MatrixTriangular< real, matri > triangMatrix
Definition: test_LanczosSeveralLargestEig.cc:70
get_2e_matrix_and_energy_sparse
int get_2e_matrix_and_energy_sparse(const BasisInfoStruct &basisInfo, const Molecule &molecule, const IntegralInfo &integralInfo, symmMatrix &twoelMatrix_sparse, symmMatrix &densityMatrix_sparse, const JK::Params &J_K_params, const JK::ExchWeights &CAM_params, const Dft::GridParams &gridParams, int do_xc, ergo_real *energy_2el, int noOfElectrons, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int get_J_K_Fxc_matrices, symmMatrix &J_matrix, symmMatrix &K_matrix, symmMatrix &Fxc_matrix, SCF_statistics &stats)
General routine for computing the two-electron part of the Fock/KS matrix.
Definition: scf_utils.cc:1531
write_full_matrix
int write_full_matrix(int n, const symmMatrix &M, const char *fileName, std::vector< int > const &inversePermutationHML)
Definition: scf_utils.cc:959
Dft::GridParams
A structure describing the grid settings.
Definition: grid_params.h:59
get_2e_matrices_and_energy_restricted_open
int get_2e_matrices_and_energy_restricted_open(const BasisInfoStruct &basisInfo, const Molecule &molecule, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, symmMatrix &twoelMatrix_Fc, symmMatrix &twoelMatrix_Fo, symmMatrix &densityMatrix_sparse_alpha, symmMatrix &densityMatrix_sparse_beta, const JK::Params &J_K_params, const Dft::GridParams &gridParams, int do_xc, ergo_real *energy_2el, int noOfElectrons, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
Computes G_c and G_o.
Definition: scf_utils.cc:1929
compute_V_sparse
int compute_V_sparse(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, symmMatrix &V, std::vector< int > const &permutationHML, ergo_real &result_nuclearRepulsionEnergy)
Definition: integral_matrix_wrappers.cc:86
Dft::GridParams::hicuParams
HiCuGridParams hicuParams
Definition: grid_params.h:74
LOG_AREA_DENSFROMF
#define LOG_AREA_DENSFROMF
Definition: output.h:61
SCF_statistics.h
Class for keeping timings and other statistics related to self-consistent field (SCF) procedure.
compute_2e_matrix_exchange
int compute_2e_matrix_exchange(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, ergo_real *K, ergo_real *dens, ergo_real threshold)
Definition: integrals_2el_layer.cc:52
Jworker::integralInfo
const IntegralInfo & integralInfo
Definition: scf_utils.cc:133
SCF_statistics::start_timer
void start_timer(std::string identifier)
Definition: SCF_statistics.cc:59
grid_stream.h
Streaming grid generator.
do_acc_scan_J
void do_acc_scan_J(const symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, const JK::Params &J_K_params, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:158
Vxc_worker::gridParams
const Dft::GridParams & gridParams
Definition: scf_utils.cc:291
write_diag_elements_to_file
int write_diag_elements_to_file(int n, const symmMatrix &M, const char *fileName, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:917
Jworker::J_K_params
JK::Params J_K_params
Definition: scf_utils.cc:137
compute_h_core_matrix_sparse
int compute_h_core_matrix_sparse(const IntegralInfo &integralInfo, const Molecule &molecule, const Molecule &extraCharges, ergo_real electric_field_x, ergo_real electric_field_y, ergo_real electric_field_z, const BasisInfoStruct &basisInfo, symmMatrix &H_core_Matrix_sparse, ergo_real threshold_integrals_1el, int noOfThreadsForV, ergo_real boxSizeForVT, ergo_real &result_nuclearRepulsionEnergy, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, int const create_dipole_mtx=0, std::vector< int > const *const inversePermutationHML=0, std::string const *const calculation_identifier=0, std::string const *const method_and_basis_set=0)
Definition: scf_utils.cc:457
get_exp_value_pos_operator
void get_exp_value_pos_operator(const BasisInfoStruct &basisInfo, const Molecule &molecule, const symmMatrix &densityMatrix, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< ergo_real > &mean, std::vector< ergo_real > &std)
Definition: scf_utils.cc:2364
write_basis_func_coord_file
int write_basis_func_coord_file(const BasisInfoStruct &basisInfo)
Definition: scf_utils.cc:976
Vxc_worker::ComputeMatrix
void ComputeMatrix(ergo_real param, symmMatrix &result) const
Definition: scf_utils.cc:300
output_sparsity_template
void output_sparsity_template(int n, const Tmatrix &M, const char *matrixName, const char *matrixTypeName)
Definition: scf_utils.cc:357
scf_utils.h
Various utilities used by self-consistent field (SCF) code. For example, interface routines convertin...
Kworker::inversePermutationHML
std::vector< int > const & inversePermutationHML
Definition: scf_utils.cc:213
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
basis_func_pair_list_1el.h
Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
get_exp_value_pos_operator
void get_exp_value_pos_operator(const BasisInfoStruct &basisInfo, const Molecule &molecule, const symmMatrix &densityMatrix, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< ergo_real > &mean, std::vector< ergo_real > &std)
Definition: scf_utils.cc:2364
get_2e_matrix_and_energy_sparse
int get_2e_matrix_and_energy_sparse(const BasisInfoStruct &basisInfo, const Molecule &molecule, const IntegralInfo &integralInfo, symmMatrix &twoelMatrix_sparse, symmMatrix &densityMatrix_sparse, const JK::Params &J_K_params, const JK::ExchWeights &CAM_params, const Dft::GridParams &gridParams, int do_xc, ergo_real *energy_2el, int noOfElectrons, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int get_J_K_Fxc_matrices, symmMatrix &J_matrix, symmMatrix &K_matrix, symmMatrix &Fxc_matrix, SCF_statistics &stats)
General routine for computing the two-electron part of the Fock/KS matrix.
Definition: scf_utils.cc:1531
dft_get_xc_mt
EXTERN_C real dft_get_xc_mt(int nElectrons, const real *dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, real *xc, real *edfty)
Computes the XC interaction matrix for given density matrix.
Definition: xc_matrix.cc:381
Jworker::D
const symmMatrix & D
Definition: scf_utils.cc:132
integrals_2el_boxed.h
Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single...
compute_FDSminusSDF_sparse
int compute_FDSminusSDF_sparse(int n, symmMatrix &F_symm, symmMatrix &D_symm, symmMatrix &S_symm, normalMatrix &result, ergo_real sparse_threshold)
Definition: scf_utils.cc:2084
getMatrixPermutationOnlyFactor2
void getMatrixPermutationOnlyFactor2(const std::vector< ergo_real > &xcoords, const std::vector< ergo_real > &ycoords, const std::vector< ergo_real > &zcoords, int sparse_block_size_lowest, int first_factor_in, std::vector< int > &permutation, std::vector< int > &inversePermutation)
Definition: matrix_utilities.cc:240
get_simple_starting_guess_sparse
int get_simple_starting_guess_sparse(int n, int noOfElectrons, symmMatrix &densityMatrix)
Definition: scf_utils.cc:818
grid_free_files
void grid_free_files()
Frees all the cached data if any.
Definition: grid_reader.cc:135
densitymanager.h
Functionality for working with the electron density as a function of space, for a given basis set and...
compute_FDSminusSDF_sparse
int compute_FDSminusSDF_sparse(int n, symmMatrix &F_symm, symmMatrix &D_symm, symmMatrix &S_symm, normalMatrix &result, ergo_real sparse_threshold)
Definition: scf_utils.cc:2084
save_symmetric_matrix
int save_symmetric_matrix(symmMatrix &A, const BasisInfoStruct &basisInfo, const char *name, std::vector< int > const &inversePermutationHML)
Saves specified symmetic matrix to a file of specified name.
Definition: scf_utils.cc:735
integrals_2el_explicit.h
Code for explicit computation of 4-index 2-electron integrals.
do_density_images
void do_density_images(const BasisInfoStruct &basisInfo, const Molecule &molecule, const ergo_real *densityMatrixFull_tot, const ergo_real *densityMatrixFull_spin, double output_density_images_boxwidth, const std::string &filename_id)
Definition: scf_utils.cc:2410
Util::TimeMeter::print
void print(int area, const char *routine)
Definition: utilities.h:111
get_trace
static ergo_real get_trace(int n, const ergo_real *P, const ergo_real *H_core)
Definition: scf_utils.cc:388
Vector3D::v
ergo_real v[3]
Definition: molecule.h:61
Molecule::getAtom
const Atom & getAtom(int i) const
Definition: molecule.h:113
do_acc_scan_Vxc
void do_acc_scan_Vxc(symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, const Molecule &molecule, const Dft::GridParams &gridParams, int noOfElectrons, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:320
mat::transpose
Xtrans< TX > transpose(TX const &A)
Transposition.
Definition: matrix_proxy.h:131
write_diag_elements_to_file
int write_diag_elements_to_file(int n, const symmMatrix &M, const char *fileName, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:917
utilities.h
Basic OS access utilities.
do_acc_scan_K
void do_acc_scan_K(symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:235
A
#define A
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
create_mtx_files_with_different_orderings
void create_mtx_files_with_different_orderings(const symmMatrix &A, const std::string &calculation_identifier, const std::string &method_and_basis_set, const std::vector< int > &inversePermutationHML, const BasisInfoStruct &basisInfo)
Definition: scf_utils.cc:2639
get_2e_matrix_and_energy_simple_HF_sparse
static int get_2e_matrix_and_energy_simple_HF_sparse(const BasisInfoStruct &basisInfo, const Molecule &molecule, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, symmMatrix &twoelMatrix_sparse, symmMatrix &densityMatrix_sparse, const JK::Params &J_K_params, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, ergo_real *energy_2el, int get_J_K_matrices, symmMatrix &J_matrix, symmMatrix &K_matrix)
Definition: scf_utils.cc:1016
get_gradient_for_given_mol_and_dens
int get_gradient_for_given_mol_and_dens(const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, const symmMatrix &D, ergo_real threshold_integrals_1el, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, ergo_real *result_gradient_list)
Definition: scf_utils.cc:701
integrals_1el.h
Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
Kworker::doInvCholFactorTransformation
bool doInvCholFactorTransformation
Definition: scf_utils.cc:209
do_density_images
void do_density_images(const BasisInfoStruct &basisInfo, const Molecule &molecule, const ergo_real *densityMatrixFull_tot, const ergo_real *densityMatrixFull_spin, double output_density_images_boxwidth, const std::string &filename_id="")
Definition: scf_utils.cc:2410
mat::FileWritable::writeAndReadAll
static std::string writeAndReadAll()
Definition: FileWritable.cc:509
mat::SingletonForTimings::instance
static SingletonForTimings & instance()
Definition: Matrix.h:96
Vxc_worker::molecule
const Molecule & molecule
Definition: scf_utils.cc:290
Vxc_worker::noOfElectrons
int noOfElectrons
Definition: scf_utils.cc:292
fun_get_hf_weight
real(* fun_get_hf_weight)(void)
Definition: functionals.c:109
matrix_typedefs.h
Header file with typedefs for matrix and vector types. The levels of hierarchic matrices are defined ...
LOG_AREA_MAIN
#define LOG_AREA_MAIN
Definition: output.h:57
basisinfo.h
Code for setting up basis functions starting from shells.
add_square_matrices
static int add_square_matrices(int n, const ergo_real *A, const ergo_real *B, ergo_real *C)
Definition: scf_utils.cc:399
BasisInfoStruct::basisFuncList
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
integrals_2el.h
Parameters related to integral evaluation.
BasisFuncStruct::centerCoords
Vector3D centerCoords
Definition: basisinfo.h:90
write_basis_func_coord_file
int write_basis_func_coord_file(const BasisInfoStruct &basisInfo)
Definition: scf_utils.cc:976
create_mtx_files_with_different_orderings
void create_mtx_files_with_different_orderings(const symmMatrix &A, const std::string &calculation_identifier, const std::string &method_and_basis_set, const std::vector< int > &inversePermutationHML, const BasisInfoStruct &basisInfo)
Definition: scf_utils.cc:2639
LOG_AREA_SCF
#define LOG_AREA_SCF
Definition: output.h:58
Jworker::permutationHML
std::vector< int > const & permutationHML
Definition: scf_utils.cc:138
Jworker::ComputeMatrix
void ComputeMatrix(ergo_real param, symmMatrix &result) const
Definition: scf_utils.cc:141
JK::Params::use_differential_density
int use_differential_density
Definition: integrals_2el.h:50
JK::ExchWeights
Definition: integral_info.h:148
units.h
Constants for conversion between units for some common units like Angstrom, electron-volt (eV),...
Vxc_worker::invCholFactor
const triangMatrix & invCholFactor
Definition: scf_utils.cc:293
density_description_file.h
An interface file for writing and reading density matrices to/from a file, including basis set inform...
ddf_writeShellListAndDensityMatricesToFile
int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
Definition: density_description_file.cc:526
output_current_memory_usage
void output_current_memory_usage(int logArea, const char *contextString)
Definition: output.cc:186
add_disturbance_to_matrix
int add_disturbance_to_matrix(int n, symmMatrix &A, ergo_real disturbance, int specificElementCount, const int *elementIndexVector, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:761
do_acc_scan_K
void do_acc_scan_K(symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:235
Atom::charge
ergo_real charge
Definition: molecule.h:52
JK::ExchWeights::computeRangeSeparatedExchange
int computeRangeSeparatedExchange
shortcut for |beta| != 0
Definition: integral_info.h:152
save_symmetric_matrix
int save_symmetric_matrix(symmMatrix &A, const BasisInfoStruct &basisInfo, const char *fileName, std::vector< int > const &inversePermutationHML)
Saves specified symmetic matrix to a file of specified name.
Definition: scf_utils.cc:735
Vxc_worker::D
symmMatrix & D
Definition: scf_utils.cc:287
molecule.h
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
MatAccInvestigator
Definition: mat_acc_extrapolate.h:53
Molecule
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
write_full_matrix
int write_full_matrix(int n, const symmMatrix &M, const char *fileName, std::vector< int > const &inversePermutationHML)
Definition: scf_utils.cc:959
operator_matrix.h
Functions for computing the matrix of a dipole/quadrupole/etc operator. Full and sparse versions.
basis_func_pair_list.h
Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
compute_JK_single_box
int compute_JK_single_box(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *K, const ergo_real *dens, ergo_real threshold)
Definition: integrals_2el_boxed.cc:373
compute_2e_matrix_coulomb
int compute_2e_matrix_coulomb(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *dens, const JK::Params &J_K_params)
Definition: integrals_2el_layer.cc:73
mat::SizesAndBlocks
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
Molecule::getAtomListPtr
const Atom * getAtomListPtr() const
Definition: molecule.h:112
output_sparsity_symm
void output_sparsity_symm(int n, const symmMatrix &M, const char *matrixName)
Definition: scf_utils.cc:376
compute_gradient_of_nucl_and_trDV
int compute_gradient_of_nucl_and_trDV(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, ergo_real *result_gradient_list)
Definition: integral_matrix_wrappers.cc:237
get_2e_matrices_and_energy_restricted_open
int get_2e_matrices_and_energy_restricted_open(const BasisInfoStruct &basisInfo, const Molecule &molecule, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, symmMatrix &twoelMatrix_Fc, symmMatrix &twoelMatrix_Fo, symmMatrix &densityMatrix_sparse_alpha, symmMatrix &densityMatrix_sparse_beta, const JK::Params &J_K_params, const Dft::GridParams &gridParams, int do_xc, ergo_real *energy_2el, int noOfElectrons, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
Computes G_c and G_o.
Definition: scf_utils.cc:1929
get_2e_matrices_and_energy_simple_HF_sparse_unrestricted
static int get_2e_matrices_and_energy_simple_HF_sparse_unrestricted(const BasisInfoStruct &basisInfo, const Molecule &molecule, const IntegralInfo &integralInfo, symmMatrix &twoelMatrix_sparse_alpha, symmMatrix &twoelMatrix_sparse_beta, symmMatrix &densityMatrix_sparse_alpha, symmMatrix &densityMatrix_sparse_beta, const JK::Params &J_K_params, const JK::ExchWeights &CAM_params, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, ergo_real *energy_2el)
Definition: scf_utils.cc:1079
JK::Params::threshold_J
ergo_real threshold_J
Definition: integrals_2el.h:47
integrals_2el_layer.h
Functions for computing dense Coulomb and HF exchange matrices.
get_2e_matrices_and_energy_simple_sparse_unrestricted
static int get_2e_matrices_and_energy_simple_sparse_unrestricted(const BasisInfoStruct &basisInfo, const Molecule &molecule, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, symmMatrix &twoelMatrix_sparse_alpha, symmMatrix &twoelMatrix_sparse_beta, symmMatrix &densityMatrix_sparse_alpha, symmMatrix &densityMatrix_sparse_beta, const JK::Params &J_K_params, const Dft::GridParams &gridParams, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, ergo_real *energy_2el, int do_xc, int noOfElectrons)
Definition: scf_utils.cc:1316
distance
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
get_simple_starting_guess_sparse
int get_simple_starting_guess_sparse(int n, int noOfElectrons, symmMatrix &densityMatrix)
Definition: scf_utils.cc:818
get_2e_matrices_and_energy_sparse_unrestricted
int get_2e_matrices_and_energy_sparse_unrestricted(const BasisInfoStruct &basisInfo, const Molecule &molecule, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, symmMatrix &twoelMatrix_sparse_alpha, symmMatrix &twoelMatrix_sparse_beta, symmMatrix &densityMatrix_sparse_alpha, symmMatrix &densityMatrix_sparse_beta, const JK::Params &J_K_params, const Dft::GridParams &gridParams, int do_xc, ergo_real *energy_2el, int noOfElectrons, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
Definition: scf_utils.cc:1721
xc_matrix.h
Atom::coords
ergo_real coords[3]
Definition: molecule.h:53
get_hf_weight_and_cam_params
void get_hf_weight_and_cam_params(int use_dft, ergo_real *exch_param_alpha, ergo_real *exch_param_beta, ergo_real *exch_param_mu)
Definition: scf_utils.cc:2611
Vxc_worker::basisInfo
const BasisInfoStruct & basisInfo
Definition: scf_utils.cc:289
dft_get_uxc_mt
EXTERN_C real dft_get_uxc_mt(int nElectrons, const real *dmata, const real *dmatb, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, real *xca, real *xcb, real *edfty)
Definition: xc_matrix.cc:539
compute_2e_matrix_list_explicit
int compute_2e_matrix_list_explicit(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real **resultList, ergo_real **densList, int noOfMatrices, ergo_real threshold)
Definition: integrals_2el_explicit.cc:323
mat::SingletonForTimings::reset
void reset()
Definition: Matrix.h:86
Kworker::basisInfo
const BasisInfoStruct & basisInfo
Definition: scf_utils.cc:207
Kworker::permutationHML
std::vector< int > const & permutationHML
Definition: scf_utils.cc:212
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
get_gradient_for_given_mol_and_dens
int get_gradient_for_given_mol_and_dens(const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, const symmMatrix &D, ergo_real threshold_integrals_1el, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, ergo_real *result_gradient_list)
Definition: scf_utils.cc:701
do_mulliken_atomic_charges
void do_mulliken_atomic_charges(const symmMatrix &densityMatrix, const symmMatrix &S_symm, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, const Molecule &molecule)
Definition: scf_utils.cc:2296
do_acc_scan_J
void do_acc_scan_J(const symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, const JK::Params &J_K_params, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:158
get_2e_matrices_and_energy_sparse_unrestricted
int get_2e_matrices_and_energy_sparse_unrestricted(const BasisInfoStruct &basisInfo, const Molecule &molecule, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, symmMatrix &twoelMatrix_sparse_alpha, symmMatrix &twoelMatrix_sparse_beta, symmMatrix &densityMatrix_sparse_alpha, symmMatrix &densityMatrix_sparse_beta, const JK::Params &J_K_params, const Dft::GridParams &gridParams, int do_xc, ergo_real *energy_2el, int noOfElectrons, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
Definition: scf_utils.cc:1721
mat_acc_extrapolate.h
Functionality for performing a scan testing different threshold values for some kind of matrix comput...
get_diag_matrix_from_file
int get_diag_matrix_from_file(int n, symmMatrix &M, const char *fileName, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:840
Vxc_worker::integralInfo
const IntegralInfo & integralInfo
Definition: scf_utils.cc:288
determine_number_of_electrons_unrestricted
int determine_number_of_electrons_unrestricted(int noOfElectrons, int alpha_beta_diff, int *noOfElectrons_alpha, int *noOfElectrons_beta)
Definition: scf_utils.cc:2201
get_2e_matrix_and_energy_simple_sparse
static int get_2e_matrix_and_energy_simple_sparse(const BasisInfoStruct &basisInfo, const Molecule &molecule, const IntegralInfo &integralInfo, symmMatrix &twoelMatrix_sparse, symmMatrix &densityMatrix_sparse, const JK::Params &J_K_params, const JK::ExchWeights &CAM_params, const Dft::GridParams &gridParams, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, ergo_real *energy_2el, int do_xc, int noOfElectrons, int get_J_K_Fxc_matrices, symmMatrix &J_matrix, symmMatrix &K_matrix, symmMatrix &Fxc_matrix, SCF_statistics &stats)
Routine for computing the two-electron part of the Fock/KS matrix, in sparse form.
Definition: scf_utils.cc:1162
Vxc_worker
Definition: scf_utils.cc:258
output_sparsity_triang
void output_sparsity_triang(int n, const triangMatrix &M, const char *matrixName)
Definition: scf_utils.cc:381
getXC_mt
real getXC_mt(const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &dens, symmMatrix &xcm, real *xcEnergy, std::vector< int > const &permutationHML)
Definition: xc_matrix_sparse.cc:274
Util::TimeMeter
Time-measuring class.
Definition: utilities.h:80
add_disturbance_to_matrix
int add_disturbance_to_matrix(int n, symmMatrix &A, ergo_real disturbance, int specificElementCount, const int *elementIndexVector, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:761
output.h
Functionality for writing output messages to a text file.
Vxc_worker::doInvCholFactorTransformation
bool doInvCholFactorTransformation
Definition: scf_utils.cc:294
do_mulliken_spin_densities
void do_mulliken_spin_densities(const symmMatrix &spinDensityMatrix, const symmMatrix &S_symm, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, const Molecule &molecule)
Definition: scf_utils.cc:2325
Kworker
Definition: scf_utils.cc:180
fun_get_cam_param
int fun_get_cam_param(real *alpha, real *beta, real *mu)
Definition: fun-cam.c:1367